J
John A. Agwupuye
Researcher at University of Calabar
Publications - 19
Citations - 264
John A. Agwupuye is an academic researcher from University of Calabar. The author has contributed to research in topics: Natural bond orbital & Density functional theory. The author has an hindex of 3, co-authored 9 publications receiving 27 citations.
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Journal ArticleDOI
Electronic structure investigation of the stability, reactivity, NBO analysis, thermodynamics, and the nature of the interactions in methyl-substituted imidazolium-based ionic liquids
John A. Agwupuye,Hitler Louis,Tomsmith O. Unimuke,Prince David,Emmanuel I. Ubana,Yusuff L. Moshood +5 more
TL;DR: In this article, the stability, reactivity and electronic interionic interactions of methyl-substituted imidazolium (MMMIM) based ionic liquids (ILs) were investigated.
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Vibrational, electronic, spectroscopic properties, and NBO analysis of p-xylene, 3,6-difluoro-p-xylene, 3,6-dichloro-p-xylene and 3,6-dibromo-pxylene: DFT study
Emmanuel A. Bisong,Hitler Louis,Tomsmith O. Unimuke,Joseph O. Odey,Emmanuel I. Ubana,Moses M. Edim,Fidelis Timothy Tizhe,John A. Agwupuye,Patrick M. Utsu +8 more
TL;DR: In this article, the vibration and interaction of p-xylene and effect of three elements (fluorine, chlorine and bromine) of the halogen family substitution on it has been explained extensively using theoretical approach.
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Analeptic activity of 2-Hydroxyl-5-Nitrobenzaldehyde: Experimental, DFT studies, and in silico molecular docking approach
Faith S. Patrick-Inezi,Wilfred Emori,Hitler Louis,Chioma G. Apebende,Ernest C. Agwamba,Tomsmith O. Unimuke,Kun Wei,Chun-Ru Cheng,Victoria M. Bassey,ThankGod C. Egemonye,Precious S. Idante,Emmanuel I. Ekeng-ita,John A. Agwupuye +12 more
TL;DR: In this article , the authors evaluated 2-Hydroxyl-5-Nitrobenzaldehyde (NSA) characterized by FT-IR, UV, NMR spectral, and first-principle density functional theory (DFT) using a 6-311++G(d,p) basis set.
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Aromaticity indices, electronic structural properties, and fuzzy atomic space investigations of naphthalene and its aza-derivatives.
Moses M. Edim,Moses M. Edim,Obieze C. Enudi,Bassey B. Asuquo,Hitler Louis,Emmanuel A. Bisong,John A. Agwupuye,Apebende G. Chioma,Joseph O. Odey,Innocent Joseph,Francisca I. Bassey +10 more
TL;DR: In this article, the aromaticity and CDFT properties of naphthalene and its aza-derivatives were theoretically investigated using density functional theory (DFT) electronic structure method.
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Vibrational Characterization and Molecular Electronic Investigations of 2-acetyl-5-methylfuran using FT-IR, FT-Raman, UV–VIS, NMR, and DFT Methods
Victoria M. Bassey,Chioma G. Apebende,Precious S. Idante,Hitler Louis,Wilfred Emori,Chun-Ru Cheng,John A. Agwupuye,Tomsmith O. Unimuke,Kun Wei,Fredrick C. Asogwa +9 more